2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120563
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: n1c(oc2c1cc(N)cc2)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H18N2O/c1-17(2,3)12-6-4-11(5-7-12)16-19-14-10-13(18)8-9-15(14)20-16/h4-10H,18H2,1-3H3
• InChIKey: MTHCGFDWRVNWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(4-(tert-butyl)phenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162214916
• PubChem CID: 721881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0596795
• LogD (pH = 7.4): 4.0607524
• Log P: 4.0607657
• Molar Refractivity: 91.191 cm^3
• Polarizability: 32.60212 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true